2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene

C57H72F3N5O9 — CID 167553216

IUPAC2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene
SMILESCC(C)(C)COc1cc(C(C)(C)C)cc(C(F)(F)F)c1.CC(C)(C)COc1ccc(C(C)(C)C)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H25N5O7.C16H23F3O.C15H24O/c27-23-20-24(29-12-28-23)31(13-30-20)25-22(34)21(33)19(38-25)11-37-15-5-3-4-14(10-15)8-9-18(32)16-6-1-2-7-17(16)26(35)36;1-14(2,3)10-20-13-8-11(15(4,5)6)7-12(9-13)16(17,18)19;1-14(2,3)11-16-13-9-7-12(8-10-13)15(4,5)6/h1-7,10,12-13,19,21-22,25,33-34H,8-9,11H2,(H,35,36)(H2,27,28,29);7-9H,10H2,1-6H3;7-10H,11H2,1-6H3/t19-,21-,22-,25-;;/m1../s1
InChIKeyCRFKFLNBYZDBQY-VNKLIXRVSA-N
MW1028.22 g/mol
LogP11.46
Rot. Bonds13

About 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene

2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene (PubChem CID 167553216) has the molecular formula C57H72F3N5O9 and a molecular weight of 1028.22 g/mol. Its IUPAC name is 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene
PubChem CID167553216
Molecular FormulaC57H72F3N5O9
Molecular Weight1028.22 g/mol
Exact Mass1027.53
IUPAC Name2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene
SMILESCC(C)(C)COc1cc(C(C)(C)C)cc(C(F)(F)F)c1.CC(C)(C)COc1ccc(C(C)(C)C)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H25N5O7.C16H23F3O.C15H24O/c27-23-20-24(29-12-28-23)31(13-30-20)25-22(34)21(33)19(38-25)11-37-15-5-3-4-14(10-15)8-9-18(32)16-6-1-2-7-17(16)26(35)36;1-14(2,3)10-20-13-8-11(15(4,5)6)7-12(9-13)16(17,18)19;1-14(2,3)11-16-13-9-7-12(8-10-13)15(4,5)6/h1-7,10,12-13,19,21-22,25,33-34H,8-9,11H2,(H,35,36)(H2,27,28,29);7-9H,10H2,1-6H3;7-10H,11H2,1-6H3/t19-,21-,22-,25-;;/m1../s1
InChIKeyCRFKFLNBYZDBQY-VNKLIXRVSA-N
XLogP11.46
TPSA201.37 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.22
LogP ≤ 511.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene with MolForge

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Related Compounds

EM-1745
CID 446201
Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-
CID 2724489
[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 8-[(1S,10R,11S,14S,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-2,4,6-trien-13-yl]octanoate
CID 23647684
[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,14S,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-2,4,6-trien-13-yl]nonanoate
CID 23647685
[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(1S,10R,11S,14S,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-2,4,6-trien-13-yl]decanoate
CID 23647686
((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl 11-((8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-16-yl)undecanoate
CID 11520458
((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl 10-((8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-16-yl)decanoate
CID 11571162
((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl 7-((8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-16-yl)heptanoate
CID 11599989
((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl 8-((8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-16-yl)octanoate
CID 11621606
((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl 11-((8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-16-yl)undecanoate
CID 11721764
((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl 12-((8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-16-yl)dodecanoate
CID 11721794
N-((2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-(naphthalen-1-ylmethylamino)-9H-purin-9-yl)tetrahydrofuran-3-yl)-3-methoxybenzamide
CID 11753045

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene?
The IUPAC name of 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene (CID 167553216) is 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene is CC(C)(C)COc1cc(C(C)(C)C)cc(C(F)(F)F)c1.CC(C)(C)COc1ccc(C(C)(C)C)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene?
The InChIKey is CRFKFLNBYZDBQY-VNKLIXRVSA-N. The full InChI is InChI=1S/C26H25N5O7.C16H23F3O.C15H24O/c27-23-20-24(29-12-28-23)31(13-30-20)25-22(34)21(33)19(38-25)11-37-15-5-3-4-14(10-15)8-9-18(32)16-6-1-2-7-17(16)26(35)36;1-14(2,3)10-20-13-8-11(15(4,5)6)7-12(9-13)16(17,18)19;1-14(2,3)11-16-13-9-7-12(8-10-13)15(4,5)6/h1-7,10,12-13,19,21-22,25,33-34H,8-9,11H2,(H,35,36)(H2,27,28,29);7-9H,10H2,1-6H3;7-10H,11H2,1-6H3/t19-,21-,22-,25-;;/m1../s1.
What are the key properties of 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene?
2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene has a molecular weight of 1028.22 g/mol, XLogP of 11.46, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 167553216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).